Molecule

ID:65069

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃O
Molecular Mass
183.59504
Exact Mass
183.01993951
Charge
0
InChI
InChI=1S/C7H6ClN3O/c8-6-1-2-7-9-5(4-12)3-11(7)10-6/h1-3,12H,4H2
InChIKey
NNACWOFKWGHMIQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cn2c(n1)ccc(n2)Cl
Isomeric Smiles
c1(nn2c(cc1)nc(c2)CO)Cl
Calculated Properties
JChem
Acid pKa
14.169222
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7362062
LogD (pH = 7.4)
0.7905745
Log P
0.79131657
Molar Refractivity
55.9334
Polarizability
16.87369
Polar Surface Area
50.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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